lithium 4-[2-(cyclopropylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate

C20H20Cl2LiN5O4S — CID 67501524

IUPAClithium 4-[2-(cyclopropylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate
SMILESCc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(CC(=O)NC5CC5)c(C(=O)[O-])s4)C[C@@H]23)c(Cl)c1Cl.[Li+]
InChIInChI=1S/C20H21Cl2N5O4S.Li/c1-7-13(21)14(22)16(23-7)18(29)26-15-9-5-27(6-10(9)15)20-25-11(17(32-20)19(30)31)4-12(28)24-8-2-3-8;/h8-10,15,23H,2-6H2,1H3,(H,24,28)(H,26,29)(H,30,31);/q;+1/p-1/t9-,10+,15?;
InChIKeyREKRYRVFYTWSOB-UWAHFDNBSA-M
MW504.33 g/mol
LogP-1.86
Rot. Bonds7

About lithium 4-[2-(cyclopropylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate

lithium 4-[2-(cyclopropylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate (PubChem CID 67501524) has the molecular formula C20H20Cl2LiN5O4S and a molecular weight of 504.33 g/mol. Its IUPAC name is lithium 4-[2-(cyclopropylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namelithium 4-[2-(cyclopropylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate
PubChem CID67501524
Molecular FormulaC20H20Cl2LiN5O4S
Molecular Weight504.33 g/mol
Exact Mass503.08
IUPAC Namelithium 4-[2-(cyclopropylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate
SMILESCc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(CC(=O)NC5CC5)c(C(=O)[O-])s4)C[C@@H]23)c(Cl)c1Cl.[Li+]
InChIInChI=1S/C20H21Cl2N5O4S.Li/c1-7-13(21)14(22)16(23-7)18(29)26-15-9-5-27(6-10(9)15)20-25-11(17(32-20)19(30)31)4-12(28)24-8-2-3-8;/h8-10,15,23H,2-6H2,1H3,(H,24,28)(H,26,29)(H,30,31);/q;+1/p-1/t9-,10+,15?;
InChIKeyREKRYRVFYTWSOB-UWAHFDNBSA-M
XLogP-1.86
TPSA130.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.33
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze lithium 4-[2-(cyclopropylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium 4-[2-(cyclopropylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of lithium 4-[2-(cyclopropylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate (CID 67501524) is lithium 4-[2-(cyclopropylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for lithium 4-[2-(cyclopropylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for lithium 4-[2-(cyclopropylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate is Cc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(CC(=O)NC5CC5)c(C(=O)[O-])s4)C[C@@H]23)c(Cl)c1Cl.[Li+].
What is the InChIKey of lithium 4-[2-(cyclopropylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is REKRYRVFYTWSOB-UWAHFDNBSA-M. The full InChI is InChI=1S/C20H21Cl2N5O4S.Li/c1-7-13(21)14(22)16(23-7)18(29)26-15-9-5-27(6-10(9)15)20-25-11(17(32-20)19(30)31)4-12(28)24-8-2-3-8;/h8-10,15,23H,2-6H2,1H3,(H,24,28)(H,26,29)(H,30,31);/q;+1/p-1/t9-,10+,15?;.
What are the key properties of lithium 4-[2-(cyclopropylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate?
lithium 4-[2-(cyclopropylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 504.33 g/mol, XLogP of -1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-[2-(cyclopropylamino)-2-oxoethyl]-2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 67501524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).